
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  22.1.0
 |___|_|             

User:   lacmarco@node246.cluster
Date:   Wed Mar 22 20:25:16 2023
Arch:   x86_64
Pid:    52366
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -10243855.690308

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 41564, 41666
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 42*54*135 grid
  Fine grid: 84*108*270 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 84*108*270 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 224.60 MiB
  Calculator: 681.03 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 590.73 MiB
      Arrays psit_nG: 270.84 MiB
      Eigensolver: 301.72 MiB
      Projections: 2.75 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 47
Number of atomic orbitals: 534
Number of bands in calculation: 426
Number of valence electrons: 702
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  426 bands from LCAO basis set

                                                  
                                                  
                                                  
                                                  
                                                  
                         Au    Pd                 
                                        Pd        
                   Pd             Pd              
             Pd     Pd      Pd     Pd             
              Pd      Au     Pd                   
        Au             Pd             Au          
                PPd            PAu                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Au             Pd             Pd          
                PAu    Pd       Au                
          Au                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:28:57  -173.712798
iter:   2 20:30:14  -161.886577  -1.31  -1.20
iter:   3 20:31:32  -161.443893  -1.49  -1.27
iter:   4 20:32:52  -184.255476  -0.90  -1.29
iter:   5 20:34:11  -154.606336  -0.71  -1.28
iter:   6 20:35:31  -141.831648  -1.76  -1.70
iter:   7 20:36:48  -136.673619  -1.76  -1.79
iter:   8 20:38:05  -136.471940  -2.47  -1.82
iter:   9 20:39:24  -135.973803  -2.17  -1.90
iter:  10 20:40:43  -134.477428  -2.45  -1.98
iter:  11 20:42:02  -134.316007  -2.81  -2.13
iter:  12 20:43:22  -134.210421c -3.09  -2.20
iter:  13 20:44:41  -134.068218c -3.14  -2.27
iter:  14 20:46:01  -134.037089c -3.08  -2.39
iter:  15 20:47:20  -133.992929c -3.54  -2.46
iter:  16 20:48:38  -134.033386c -3.96  -2.56
iter:  17 20:49:58  -133.982660c -4.01  -2.55
iter:  18 20:51:18  -133.958302c -3.87  -2.63
iter:  19 20:52:37  -133.956105c -4.04  -2.76
iter:  20 20:53:57  -133.953464c -4.37  -2.81
iter:  21 20:55:16  -133.953648c -4.92  -2.87
iter:  22 20:56:37  -133.962177c -4.62  -2.92
iter:  23 20:57:58  -133.969316c -4.24  -2.95
iter:  24 20:59:17  -133.951757c -4.76  -2.96
iter:  25 21:00:36  -133.949358c -5.40  -3.35
iter:  26 21:01:49  -133.948634c -5.82  -3.51
iter:  27 21:02:56  -133.947774c -5.34  -3.64
iter:  28 21:04:04  -133.948022c -6.15  -3.76
iter:  29 21:05:11  -133.947443c -6.29  -3.85
iter:  30 21:06:23  -133.947476c -6.32  -3.88
iter:  31 21:07:51  -133.947288c -6.59  -3.99
iter:  32 21:09:20  -133.947247c -6.69  -4.14c
iter:  33 21:10:48  -133.947238c -6.94  -4.26c
iter:  34 21:12:17  -133.947301c -7.21  -4.55c
iter:  35 21:13:45  -133.947190c -7.63c -4.55c

Converged after 35 iterations.

Dipole moment: (-158.884615, -2.063760, 0.091064) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -225.741539
Potential:      +28.960363
External:        +0.000000
XC:             +67.490152
Entropy (-ST):   -2.569730
Local:           -3.371301
--------------------------
Free energy:   -135.232055
Extrapolated:  -133.947190

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.44359    1.48246
  0   350     -0.41689    1.37366
  0   351     -0.40978    1.34269
  0   352     -0.39121    1.25827

  1   349     -0.39168    1.26047
  1   350     -0.37290    1.17102
  1   351     -0.34611    1.03874
  1   352     -0.32822    0.94938


Fermi level: -0.33835

No gap

Forces in eV/Ang:
  0 Pd    0.15044   -0.10512    0.34182
  1 Pd   -0.09672   -0.09155    0.32393
  2 Pd    0.16876    0.20770    0.06327
  3 Au    0.05543   -0.18578   -0.60205
  4 Pd    0.03853    0.11999   -0.19565
  5 Au    0.17910   -0.01404   -0.57891
  6 Pd   -0.37174    0.16433    0.00576
  7 Pd   -0.14838    0.18242   -0.10933
  8 Pd    0.24250    0.16104    0.18807
  9 Au    0.06686    0.00486    0.22532
 10 Pd    0.05716    0.02981    0.18607
 11 Pd    0.05319    0.04532    0.32130
 12 Pd   -0.23524    0.02106    0.04871
 13 Pd   -0.09954    0.39505    0.01312
 14 Pd    0.13817    0.01638   -0.02056
 15 Pd    0.10796   -0.28868    0.11004
 16 Pd    0.10640    0.01310    0.07065
 17 Pd    0.12853   -0.13014    0.29786
 18 Pd   -0.18054    0.24774    0.12959
 19 Pd   -0.04732    0.00699    0.09760
 20 Au    0.00769    0.20669    0.38215
 21 Pd    0.16709    0.09587   -0.09293
 22 Pd    0.04498    0.06553   -0.45414
 23 Pd   -0.27013   -0.11032   -0.63530
 24 Au   -0.04368    0.15552   -0.06507
 25 Pd    0.11886   -0.00066    0.40126
 26 Pd   -0.12487   -0.06265   -0.15942
 27 Pd   -0.10098   -0.04704    0.02987
 28 Pd    0.04130   -0.26318   -0.31647
 29 Pd   -0.04459    0.02099   -0.30633
 30 Pd   -0.13132   -0.02220   -0.24381
 31 Pd    0.01382    0.17620   -0.20004
 32 Au   -0.01294   -0.12913   -0.23118
 33 Pd    0.01882   -0.28704   -0.23744
 34 Pd    0.04449    0.02429    0.01342
 35 Pd   -0.00871   -0.21778    0.01488
 36 Au   -0.11063    0.22603   -0.11078
 37 Au   -0.17010   -0.16716   -0.00331
 38 Au    0.08324   -0.25253    0.15388
 39 Pd    0.07526    0.16170   -0.05671
 40 Pd    0.14717   -0.19168    0.29475
 41 Pd    0.10648   -0.07774    0.11027
 42 Pd   -0.04480   -0.04970    0.48513
 43 Pd   -0.13044    0.14659    0.43861
 44 Pd   -0.07135   -0.17915   -0.09670
 45 Au   -0.08700   -0.14793    0.43604
 46 Pd    0.17011    0.12143   -0.50547

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                  
                                                  
                                                  
                                                  
                                                  
                         Au    Pd                 
                                        Pd        
                   Pd             Pd              
             Pd     Pd      Pd     Pd             
              Pd      Au     Pd                   
        Au             Pd             Au          
                PPd            PAu                
           Pd            Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Au             Pd             Pd          
                PAu             Au                
           Au                                     
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.295930   -0.010512   10.034182    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.066400    2.189490   10.032393    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.604982    4.051619   10.825714    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.798463    1.813626   10.759181    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.284739    3.676407   11.619208    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.503609    1.464359   11.580883    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.936491    3.314400   12.458735    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163641    1.117565   12.447227    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.714763    2.947631   13.296354    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.902013    0.733368   13.300079    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389009    2.568067   14.115540    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.593425    0.370973   14.129063    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.052548    2.200751   14.921191    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.270932    0.039505   14.917632    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.806737    1.833842   15.733650    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598903    4.001981   15.746710    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496339    1.467073   16.562158    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293739    3.651395   16.584879    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.160425    1.124096   17.387439    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.968933    3.298666   17.384240    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.896096    0.753550   18.232081    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.707222    2.941113   18.184573    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.592605    0.372994   18.967839    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.356279    2.554053   18.949723    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.866890    4.412842    9.993493    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.678330    6.595869   10.040126    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.165992    8.421874   10.803445    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.373195    6.224790   10.822373    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.875388    8.035380   11.607126    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.071613    5.865153   11.608140    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.550905    7.693038   12.433778    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.770233    5.514232   12.438156    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.279592    7.315904   13.254428    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.487582    5.101468   13.253803    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.978114    6.964805   14.098275    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.177608    4.741953   14.098421    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.655381    6.618538   14.905242    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.854248    4.380574   14.915989    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.391616    6.204241   15.751095    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.186005    8.444309   15.730036    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.090789    5.843886   16.584568    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.881906    8.053924   16.566120    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.764371    5.491643   17.422992    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.550994    7.709916   17.418341    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.478565    5.112257   18.184196    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.272186    7.314024   18.237470    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.990676    6.974519   18.962705    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:15:55  -142.914302  -1.40
iter:   2 21:17:16  -175.273518  -1.15  -1.80
iter:   3 21:18:38  -138.916484  -1.63  -1.46
iter:   4 21:20:01  -135.577685  -2.32  -2.01
iter:   5 21:21:22  -134.767978  -2.78  -2.28
iter:   6 21:22:44  -134.597747  -3.59  -2.41
iter:   7 21:24:06  -134.498688c -2.95  -2.50
iter:   8 21:25:28  -134.351729c -3.83  -2.50
iter:   9 21:26:50  -134.321218c -3.52  -2.73
iter:  10 21:28:11  -134.311353c -4.14  -2.86
iter:  11 21:29:32  -134.304696c -4.31  -2.98
iter:  12 21:30:55  -134.301260c -4.77  -3.04
iter:  13 21:32:18  -134.299343c -4.89  -3.14
iter:  14 21:33:41  -134.299647c -4.79  -3.26
iter:  15 21:35:04  -134.299310c -5.09  -3.28
iter:  16 21:36:27  -134.298311c -5.21  -3.45
iter:  17 21:37:45  -134.298292c -5.28  -3.60
iter:  18 21:38:55  -134.298074c -5.60  -3.78
iter:  19 21:40:04  -134.297665c -5.85  -3.83
iter:  20 21:41:14  -134.297792c -6.15  -3.91
iter:  21 21:42:26  -134.297387c -6.48  -3.92
iter:  22 21:44:00  -134.297449c -6.78  -4.00c
iter:  23 21:45:35  -134.297396c -6.53  -4.07c
iter:  24 21:47:09  -134.297427c -6.67  -4.15c
iter:  25 21:48:42  -134.297521c -6.87  -4.20c
iter:  26 21:50:15  -134.297483c -7.02  -4.33c
iter:  27 21:51:49  -134.297694c -6.88  -4.32c
iter:  28 21:53:22  -134.297544c -7.40c -4.36c

Converged after 28 iterations.

Dipole moment: (-162.825111, -3.527781, 0.083776) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -231.446566
Potential:      +33.492006
External:        +0.000000
XC:             +68.337439
Entropy (-ST):   -2.557060
Local:           -3.401893
--------------------------
Free energy:   -135.576075
Extrapolated:  -134.297544

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.45692    1.47723
  0   350     -0.43226    1.37657
  0   351     -0.42052    1.32511
  0   352     -0.40056    1.23320

  1   349     -0.40505    1.25431
  1   350     -0.38465    1.15674
  1   351     -0.36040    1.03677
  1   352     -0.33844    0.92713


Fermi level: -0.35304

No gap

Forces in eV/Ang:
  0 Pd    0.14672   -0.11828    0.07848
  1 Pd   -0.03368   -0.03340    0.16187
  2 Pd    0.00102   -0.01734   -0.01930
  3 Au    0.05363   -0.04675   -0.16174
  4 Pd   -0.02679    0.08640   -0.16118
  5 Au   -0.12064    0.07441   -0.24944
  6 Pd    0.02467    0.00993   -0.05212
  7 Pd   -0.02327    0.03496    0.09241
  8 Pd    0.03133   -0.04691   -0.14545
  9 Au    0.07746    0.12623   -0.18332
 10 Pd   -0.01875    0.01307   -0.04204
 11 Pd    0.03339    0.12046   -0.04753
 12 Pd   -0.04281   -0.03365    0.04839
 13 Pd    0.05880   -0.04406    0.01149
 14 Pd    0.00298   -0.01645    0.11754
 15 Pd   -0.02743    0.04195    0.00189
 16 Pd    0.01581   -0.05430   -0.09306
 17 Pd    0.14540    0.03699    0.14653
 18 Pd    0.07948   -0.05799    0.14685
 19 Pd    0.04879   -0.04658    0.10902
 20 Au   -0.12286    0.11869    0.15831
 21 Pd   -0.04229    0.05567   -0.02657
 22 Pd    0.00778    0.05714   -0.18376
 23 Pd   -0.16731   -0.06690   -0.25496
 24 Au   -0.00224    0.00835   -0.02163
 25 Pd    0.08932   -0.00257    0.08166
 26 Pd    0.00803   -0.01187   -0.03802
 27 Pd    0.00857   -0.04781   -0.06805
 28 Pd   -0.09459    0.03509   -0.14526
 29 Pd   -0.04673    0.04363   -0.20435
 30 Pd   -0.03485    0.07212    0.09991
 31 Pd   -0.08491   -0.03832    0.04909
 32 Au   -0.07557   -0.03576    0.04871
 33 Pd    0.00651   -0.03555    0.06469
 34 Pd   -0.06280   -0.05903   -0.01005
 35 Pd   -0.05426    0.01513    0.03972
 36 Au    0.13427   -0.10993    0.08298
 37 Au    0.06982    0.02615    0.03423
 38 Au   -0.00643    0.06539   -0.00530
 39 Pd   -0.06248   -0.02562    0.17879
 40 Pd    0.00156   -0.07037    0.11086
 41 Pd   -0.03312   -0.02001   -0.02134
 42 Pd    0.07611   -0.08432    0.16506
 43 Pd    0.07198   -0.03713    0.19458
 44 Pd   -0.06534   -0.02308   -0.01181
 45 Au   -0.04782    0.01243    0.15748
 46 Pd    0.10353    0.12480   -0.24501

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                         Au     Pd                 
                                         Pd        
                   Pd              Pd              
              Pd    Pd      PPd                    
              Pd      Au      Pd                   
        Au             PPd            Au           
                 Pd             Au                 
           Pd            APd             Pd        
                    Pd     Pd      Pd              
              Pd     Pd     Pd     Pd              
              Pd      Pd     Pd                    
        Au             PPd            Pd           
                 Au             Au                 
           Au                                      
                           Pd                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.317933   -0.027855   10.052363    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.059823    2.183075   10.060544    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.609250    4.054550   10.824856    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.806517    1.803233   10.724223    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.282341    3.690135   11.594290    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.492946    1.473302   11.535546    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.930450    3.319671   12.452371    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157096    1.126404   12.456078    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.724624    2.945726   13.282813    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.913322    0.749243   13.282726    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388071    2.570430   14.114857    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.598897    0.387120   14.131013    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.041434    2.197068   14.928426    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275830    0.043698   14.919387    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.810499    1.832191   15.747817    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598128    4.000135   15.749646    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.500923    1.460617   16.552275    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.315041    3.652819   16.610477    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.165915    1.122935   17.408948    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973862    3.293024   17.400241    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.880950    0.773436   18.261216    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.706043    2.950414   18.178976    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.594680    0.381733   18.933761    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.328769    2.542996   18.902314    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.865539    4.417701    9.989197    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.692395    6.595532   10.060162    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.163930    8.418856   10.794788    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.371787    6.217668   10.814612    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.864595    8.033303   11.581232    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.064686    5.871113   11.575119    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.543334    7.701494   12.440267    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.759974    5.513771   12.439375    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.269842    7.308272   13.254837    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.488856    5.089989   13.256052    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.971367    6.958033   14.097350    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.170622    4.738499   14.103744    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.669426    6.610362   14.912881    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.858790    4.379737   14.920180    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.392856    6.206208   15.754209    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.180052    8.445078   15.750961    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.094595    5.830400   16.605636    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.880385    8.049519   16.566162    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.772772    5.479899   17.455496    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.556778    7.708879   17.453389    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.468659    5.104981   18.180350    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.264082    7.311946   18.267823    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.007772    6.993075   18.919724    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:55:38  -138.408717  -1.82
iter:   2 21:57:10  -162.196963  -1.43  -1.94
iter:   3 21:58:41  -136.837069  -1.96  -1.57
iter:   4 22:00:06  -134.818533  -2.57  -2.18
iter:   5 22:01:24  -134.529398  -3.25  -2.54
iter:   6 22:02:46  -134.514512c -3.90  -2.72
iter:   7 22:04:07  -134.443886c -3.59  -2.74
iter:   8 22:05:28  -134.430623c -4.59  -2.92
iter:   9 22:06:49  -134.422107c -4.18  -3.01
iter:  10 22:08:09  -134.420584c -4.63  -3.20
iter:  11 22:09:28  -134.422464c -5.14  -3.31
iter:  12 22:10:49  -134.421325c -4.87  -3.31
iter:  13 22:12:08  -134.418794c -5.30  -3.30
iter:  14 22:13:27  -134.418442c -5.58  -3.62
iter:  15 22:14:48  -134.418319c -5.88  -3.62
iter:  16 22:16:09  -134.418138c -5.71  -3.75
iter:  17 22:17:31  -134.418190c -6.10  -3.93
iter:  18 22:18:56  -134.417939c -6.33  -4.05c
iter:  19 22:20:20  -134.418256c -6.40  -4.05c
iter:  20 22:21:43  -134.417950c -6.87  -4.10c
iter:  21 22:23:08  -134.418018c -7.03  -4.24c
iter:  22 22:24:31  -134.417984c -6.89  -4.31c
iter:  23 22:25:54  -134.418018c -7.05  -4.47c
iter:  24 22:27:17  -134.417940c -7.49c -4.53c

Converged after 24 iterations.

Dipole moment: (-161.297552, -2.302743, 0.078160) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -234.330022
Potential:      +35.745998
External:        +0.000000
XC:             +68.804542
Entropy (-ST):   -2.536837
Local:           -3.370039
--------------------------
Free energy:   -135.686359
Extrapolated:  -134.417940

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46633    1.47316
  0   350     -0.44609    1.39094
  0   351     -0.42684    1.30651
  0   352     -0.40926    1.22489

  1   349     -0.41167    1.23628
  1   350     -0.39475    1.15497
  1   351     -0.36943    1.02961
  1   352     -0.34566    0.91099


Fermi level: -0.36350

No gap

Forces in eV/Ang:
  0 Pd    0.07313   -0.07224    0.03784
  1 Pd    0.00651   -0.02007    0.05469
  2 Pd   -0.06335   -0.01149   -0.05080
  3 Au   -0.01974    0.03478   -0.12478
  4 Pd   -0.02889    0.02818   -0.05889
  5 Au    0.00343   -0.00234   -0.12296
  6 Pd    0.05216    0.03307    0.01750
  7 Pd   -0.03937   -0.00038    0.10206
  8 Pd   -0.04994   -0.02894   -0.09418
  9 Au   -0.02282   -0.00649   -0.02994
 10 Pd    0.00145    0.02285   -0.06470
 11 Pd   -0.00385   -0.03223   -0.08684
 12 Pd    0.07759   -0.00459    0.03542
 13 Pd    0.03045   -0.09072    0.06003
 14 Pd   -0.05949   -0.03699    0.01503
 15 Pd    0.02885    0.01343   -0.02680
 16 Pd    0.03000   -0.03563   -0.18358
 17 Pd    0.05113    0.06968   -0.00033
 18 Pd    0.04483   -0.09336    0.08593
 19 Pd    0.05169   -0.00566    0.05165
 20 Au   -0.06043    0.03079    0.09670
 21 Pd   -0.09637   -0.01712   -0.00719
 22 Pd   -0.05748    0.05521   -0.06612
 23 Pd   -0.07275   -0.02984   -0.03606
 24 Au    0.03127   -0.03341   -0.00192
 25 Pd    0.04300   -0.01002    0.02011
 26 Pd    0.03122   -0.00680    0.03804
 27 Pd    0.02448   -0.01971   -0.00752
 28 Pd   -0.04957    0.03523   -0.04468
 29 Pd   -0.04294    0.03004   -0.07940
 30 Pd   -0.05173    0.05656    0.12431
 31 Pd   -0.05725   -0.01564    0.07167
 32 Au    0.03167    0.06183    0.01612
 33 Pd   -0.01895    0.04150    0.03322
 34 Pd   -0.03900    0.02477   -0.01738
 35 Pd    0.01287    0.01198    0.00583
 36 Au    0.00537   -0.00708    0.09692
 37 Au    0.02719   -0.01568    0.04708
 38 Au    0.03966    0.04820    0.07972
 39 Pd    0.01449   -0.02306    0.06062
 40 Pd   -0.03357   -0.03205   -0.00210
 41 Pd    0.00265   -0.00807   -0.17172
 42 Pd    0.05158   -0.02416    0.00396
 43 Pd    0.06165   -0.06060    0.04751
 44 Pd    0.00792    0.03910   -0.00235
 45 Au   -0.00185   -0.00275    0.06792
 46 Pd    0.03018    0.11278   -0.03746

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                         Au     Pd                 
                                         Pd        
                   Pd              Pd              
              Pd    Pd      PPd                    
        Au    Pd       Au     Pd                   
                       PPd            Au           
                 Pd      Au     Au                 
           Pd             Pd             Pd        
                    Pd     Pd      Pd              
              Pd     Pd     Pd     Pd              
              Pd      Pd     Pd                    
        Au             PPd            Pd           
                 Au             Au                 
           Au                                      
                           Pd                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.337633   -0.045342   10.068111    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.057419    2.176907   10.081746    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.603527    4.056462   10.817968    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.806942    1.802589   10.687050    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.277837    3.700211   11.575153    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.492280    1.475671   11.495581    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.931385    3.328294   12.452943    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.147345    1.131526   12.472447    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.723604    2.942936   13.267081    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.914494    0.753486   13.275615    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388707    2.574909   14.107557    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600780    0.388208   14.123052    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.046178    2.195476   14.936555    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280590    0.036834   14.928886    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.804788    1.826465   15.754328    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.603464    3.997827   15.748082    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508139    1.453496   16.523178    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.331024    3.661796   16.622488    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.171938    1.112082   17.430092    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.982399    3.290464   17.414194    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.867332    0.786986   18.289610    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.693719    2.952139   18.174936    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587530    0.393452   18.907320    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.305823    2.533663   18.873649    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.869112    4.416372    9.986701    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.704730    6.593953   10.074677    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.166234    8.416090   10.795517    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.373623    6.211891   10.811386    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.854397    8.034427   11.562316    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.055612    5.877692   11.548960    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.531664    7.712202   12.457411    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.748477    5.513581   12.447687    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.271152    7.313190   13.254380    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.486741    5.088688   13.258607    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.964059    6.959771   14.094684    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.170133    4.736361   14.106504    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.673340    6.609563   14.928091    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.862062    4.375050   14.928365    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.400105    6.210667   15.768812    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.181203    8.444018   15.765850    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.092796    5.818925   16.615886    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.881635    8.045929   16.542508    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.782448    5.471946   17.472747    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.565987    7.701561   17.477230    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.465707    5.106059   18.177533    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.260088    7.308991   18.293094    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.019867    7.017080   18.893937    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:29:18  -135.700965  -2.08
iter:   2 22:30:40  -146.609579  -1.93  -2.19
iter:   3 22:32:02  -135.217002  -2.41  -1.76
iter:   4 22:33:28  -134.536395  -3.03  -2.40
iter:   5 22:34:51  -134.496300  -3.66  -2.82
iter:   6 22:36:16  -134.489112c -4.16  -2.97
iter:   7 22:37:41  -134.479473c -4.49  -3.04
iter:   8 22:39:06  -134.476944c -4.43  -3.19
iter:   9 22:40:33  -134.477033c -5.00  -3.35
iter:  10 22:41:56  -134.475668c -5.14  -3.43
iter:  11 22:43:19  -134.475306c -5.20  -3.57
iter:  12 22:44:41  -134.475518c -5.64  -3.70
iter:  13 22:46:03  -134.474876c -5.88  -3.80
iter:  14 22:47:24  -134.474865c -6.16  -3.73
iter:  15 22:48:44  -134.474774c -6.08  -3.96
iter:  16 22:50:04  -134.474660c -6.27  -4.15c
iter:  17 22:51:23  -134.474718c -6.71  -4.17c
iter:  18 22:52:43  -134.474782c -6.96  -4.33c
iter:  19 22:54:03  -134.474639c -7.15  -4.39c
iter:  20 22:55:23  -134.474818c -7.11  -4.34c
iter:  21 22:56:43  -134.474814c -7.31  -4.53c
iter:  22 22:58:03  -134.474790c -7.63c -4.69c

Converged after 22 iterations.

Dipole moment: (-159.138747, -0.824725, 0.072131) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -236.442561
Potential:      +37.431522
External:        +0.000000
XC:             +69.151587
Entropy (-ST):   -2.519352
Local:           -3.355662
--------------------------
Free energy:   -135.734466
Extrapolated:  -134.474790

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47732    1.46950
  0   350     -0.45998    1.39922
  0   351     -0.43582    1.29311
  0   352     -0.41896    1.21427

  1   349     -0.41977    1.21815
  1   350     -0.40625    1.15289
  1   351     -0.38030    1.02433
  1   352     -0.35644    0.90532


Fermi level: -0.37543

No gap

Forces in eV/Ang:
  0 Pd    0.01997   -0.03413    0.00938
  1 Pd    0.00459   -0.01680   -0.00175
  2 Pd   -0.04897   -0.01561   -0.03409
  3 Au   -0.01321    0.01532   -0.03926
  4 Pd   -0.02078   -0.01825    0.01216
  5 Au    0.00786   -0.01507   -0.03557
  6 Pd    0.02509    0.01096    0.02888
  7 Pd   -0.02089    0.00731    0.06855
  8 Pd   -0.04244   -0.03931   -0.05386
  9 Au   -0.02732    0.00312   -0.01275
 10 Pd    0.01196    0.00288   -0.07354
 11 Pd   -0.02566   -0.02198   -0.13168
 12 Pd    0.03999   -0.01013    0.04174
 13 Pd    0.04311   -0.05725    0.05148
 14 Pd   -0.01954   -0.03688   -0.03131
 15 Pd    0.02988   -0.00825   -0.04480
 16 Pd    0.01749   -0.00003   -0.10195
 17 Pd    0.00250   -0.01595   -0.04562
 18 Pd   -0.00659   -0.03620    0.02370
 19 Pd   -0.00428    0.01948    0.03188
 20 Au   -0.02251   -0.03731    0.04199
 21 Pd   -0.04704   -0.03013   -0.00904
 22 Pd   -0.06135    0.02167   -0.04276
 23 Pd   -0.01613    0.00141    0.04178
 24 Au    0.01754   -0.01333    0.00610
 25 Pd    0.00358    0.00264    0.00788
 26 Pd    0.04353    0.02157    0.03286
 27 Pd    0.00592   -0.00008    0.03389
 28 Pd   -0.00085    0.03962   -0.00219
 29 Pd    0.00282   -0.01180    0.00026
 30 Pd   -0.02579    0.00413    0.07466
 31 Pd   -0.02805    0.02501    0.05692
 32 Au    0.00129    0.01571    0.03861
 33 Pd   -0.01893    0.08895    0.02441
 34 Pd   -0.01082   -0.01469   -0.03013
 35 Pd    0.01616    0.03844   -0.03027
 36 Au   -0.00697   -0.03875    0.04429
 37 Au    0.02432    0.01737    0.03517
 38 Au    0.03702    0.02976   -0.00434
 39 Pd    0.02850   -0.02800    0.03713
 40 Pd    0.01191    0.02654   -0.02469
 41 Pd   -0.00869    0.02232   -0.08873
 42 Pd   -0.00548    0.03703   -0.04839
 43 Pd   -0.00765   -0.01744    0.00473
 44 Pd    0.02741    0.00458    0.05034
 45 Au    0.06016   -0.00396    0.04560
 46 Pd    0.00351    0.06773    0.04079

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                         Au     Pd                 
                                         Pd        
                    Pd             Pd              
              Pd    Pd      PPd                    
        Au    Pd       Au     Pd                   
                       PPd            Au           
                 Pd      Au     Au                 
           Pd             Pd             Pd        
                    Pd     Pd      Pd              
              Pd     Pd     Pd     Pd              
              Pd      Pd     Pd                    
        Au             PPd            Pd           
                 Au             Au                 
           Au                                      
                           Pd                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.348815   -0.057262   10.077098    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.056315    2.171763   10.091612    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.596134    4.055929   10.811398    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.806262    1.802717   10.665096    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.273549    3.702305   11.568216    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.492829    1.475058   11.472383    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.933027    3.333450   12.456570    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.140393    1.135669   12.487181    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.719327    2.937027   13.254448    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.912395    0.756803   13.270946    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.390728    2.576913   14.095764    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.598429    0.387278   14.103614    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.051010    2.193290   14.945707    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.288154    0.028884   14.939066    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.801423    1.819529   15.753047    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.609552    3.994618   15.742025    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.513532    1.450924   16.499943    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.338533    3.661560   16.623206    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.172463    1.104871   17.442059    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.984433    3.291980   17.424658    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.858829    0.788318   18.308030    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.684221    2.949694   18.171560    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577228    0.400938   18.888489    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.293219    2.529688   18.864121    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.872262    4.415274    9.986165    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.710589    6.593863   10.083560    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.172341    8.417840   10.798821    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.374394    6.209353   10.814651    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.850526    8.039076   11.552779    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.052627    5.878515   11.537088    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.523452    7.716509   12.472414    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.740307    5.517792   12.457376    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.270595    7.315414   13.258856    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.483675    5.098627   13.262039    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.959994    6.957518   14.089610    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.171527    4.739999   14.103556    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.674446    6.603875   14.938905    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.866203    4.375475   14.936049    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.407846    6.215288   15.773129    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.185268    8.440484   15.777201    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.095033    5.817363   16.618622    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.881014    8.047351   16.523868    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.785001    5.473620   17.476011    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.567465    7.697584   17.489957    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.467468    5.105480   18.183152    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.266376    7.306783   18.311539    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.026189    7.035770   18.886065    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:59:58  -134.591307  -2.45
iter:   2 23:01:17  -134.526178  -3.22  -2.76
iter:   3 23:02:37  -134.518667c -3.83  -3.00
iter:   4 23:03:55  -134.523538c -4.15  -2.97
iter:   5 23:05:14  -134.500472c -4.44  -3.00
iter:   6 23:06:33  -134.498482c -4.65  -3.24
iter:   7 23:07:48  -134.497803c -4.80  -3.37
iter:   8 23:08:56  -134.497552c -5.14  -3.50
iter:   9 23:10:03  -134.497094c -5.39  -3.63
iter:  10 23:11:10  -134.499351c -5.38  -3.74
iter:  11 23:12:18  -134.496498c -5.72  -3.56
iter:  12 23:13:27  -134.496754c -6.05  -3.85
iter:  13 23:14:57  -134.496646c -6.41  -3.99
iter:  14 23:16:28  -134.496543c -6.35  -4.06c
iter:  15 23:18:00  -134.496431c -6.40  -4.24c
iter:  16 23:19:31  -134.496554c -6.88  -4.44c
iter:  17 23:20:59  -134.496331c -7.04  -4.36c
iter:  18 23:22:28  -134.496465c -7.29  -4.41c
iter:  19 23:23:57  -134.496465c -7.35  -4.58c
iter:  20 23:25:26  -134.496488c -7.56c -4.67c

Converged after 20 iterations.

Dipole moment: (-157.971334, 0.344612, 0.068818) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -237.478960
Potential:      +38.257919
External:        +0.000000
XC:             +69.330937
Entropy (-ST):   -2.510888
Local:           -3.350939
--------------------------
Free energy:   -135.751932
Extrapolated:  -134.496488

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48439    1.46877
  0   350     -0.46780    1.40162
  0   351     -0.44290    1.29227
  0   352     -0.42548    1.21075

  1   349     -0.42541    1.21040
  1   350     -0.41380    1.15430
  1   351     -0.38667    1.01991
  1   352     -0.36328    0.90326


Fermi level: -0.38269

No gap

Forces in eV/Ang:
  0 Pd   -0.00131   -0.00800    0.01082
  1 Pd   -0.00490   -0.01028   -0.00836
  2 Pd   -0.01475   -0.00294    0.00400
  3 Au   -0.00246    0.00316   -0.00266
  4 Pd   -0.01728   -0.02415    0.03251
  5 Au    0.01082   -0.01461   -0.01094
  6 Pd    0.00071   -0.00481    0.01959
  7 Pd    0.00590   -0.01222    0.01305
  8 Pd   -0.00872    0.00784   -0.03010
  9 Au   -0.04348   -0.01315   -0.00018
 10 Pd    0.00200    0.00703   -0.05205
 11 Pd   -0.00385   -0.02402   -0.08049
 12 Pd    0.01358    0.00459    0.03274
 13 Pd    0.00686   -0.01993    0.03168
 14 Pd    0.00501   -0.00718   -0.02213
 15 Pd    0.03023   -0.01522   -0.01788
 16 Pd   -0.00068    0.00944   -0.03188
 17 Pd   -0.03043   -0.02762   -0.04906
 18 Pd   -0.02955   -0.00787    0.00672
 19 Pd   -0.02326    0.01066    0.01408
 20 Au   -0.02302   -0.00102   -0.00619
 21 Pd   -0.00946   -0.00651   -0.04012
 22 Pd   -0.02348    0.01232   -0.03025
 23 Pd    0.00453    0.00190    0.03305
 24 Au   -0.00080    0.00498    0.01525
 25 Pd   -0.01523    0.01077    0.01239
 26 Pd    0.01923    0.01118    0.03128
 27 Pd   -0.00041    0.00234    0.04600
 28 Pd    0.01972    0.01981   -0.00101
 29 Pd    0.01258   -0.01453    0.02523
 30 Pd    0.00893   -0.00863    0.01571
 31 Pd    0.00252    0.01582    0.00830
 32 Au    0.00896    0.02521    0.00196
 33 Pd   -0.02829    0.03093   -0.00638
 34 Pd   -0.00175   -0.00178   -0.02778
 35 Pd    0.01636    0.00851   -0.02455
 36 Au    0.00218    0.00317    0.02113
 37 Au    0.00389   -0.01721    0.02090
 38 Au    0.01064   -0.01769    0.04019
 39 Pd    0.02693   -0.01346    0.01976
 40 Pd    0.01900    0.03761   -0.01489
 41 Pd    0.00145    0.03149   -0.03449
 42 Pd   -0.00915    0.03937   -0.03615
 43 Pd   -0.00742   -0.00115   -0.00992
 44 Pd    0.02688   -0.00805    0.01207
 45 Au    0.02477   -0.02340    0.00718
 46 Pd    0.01470    0.00680    0.05175

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                         Au     Pd                 
                                         Pd        
                    Pd             Pd              
              Pd    Pd      PPd                    
        Au    Pd       Au     Pd                   
                       PPd            Au           
                 Pd      Au     Au                 
           Pd             Pd             Pd        
                    Pd     Pd      Pd              
              Pd     Pd     Pd     Pd              
              Pd      Pd     Pd                    
        Au             PPd            Pd           
                 Au             Au                 
           Au                                      
                           Pd                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.353322   -0.063003   10.082222    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.055028    2.168480   10.094964    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591866    4.055420   10.809823    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.806034    1.802919   10.656192    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.269625    3.700426   11.569162    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.493884    1.473334   11.461398    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.933690    3.334627   12.460039    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.138789    1.135457   12.494137    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.717127    2.936276   13.245380    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.906149    0.756637   13.268447    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391468    2.578743   14.084793    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.597572    0.384292   14.086629    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.054203    2.193136   14.953371    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.291586    0.023466   14.946733    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.800979    1.816354   15.750542    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.615558    3.991703   15.737892    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.515297    1.450934   16.487426    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.337756    3.658280   16.617866    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.169130    1.101039   17.447988    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.982379    3.293496   17.430643    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.852024    0.789901   18.314243    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.679575    2.948538   18.164642    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.570931    0.405539   18.876984    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.288513    2.528077   18.863444    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.873135    4.415679    9.987939    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.711067    6.595265   10.088829    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176769    8.419641   10.803937    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.374674    6.208471   10.821480    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.851295    8.043276   11.548397    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.052899    5.877261   11.535131    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.521795    7.717345   12.479889    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.737524    5.520907   12.461700    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.271433    7.319658   13.260453    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.478797    5.105240   13.262446    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.957990    6.956514   14.084188    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.173905    4.742053   14.099688    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.675916    6.602328   14.945911    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.868318    4.372978   14.941593    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.411698    6.214501   15.780764    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.189878    8.437510   15.784603    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.098204    5.821279   16.618360    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.880983    8.051864   16.512808    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.785281    5.478745   17.473554    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.567669    7.695821   17.494127    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.471227    5.104130   18.186043    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.270994    7.302784   18.319472    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.031093    7.043455   18.888685    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:27:36  -134.612969  -2.87
iter:   2 23:29:04  -136.523086  -2.92  -2.70
iter:   3 23:30:32  -134.511766  -3.26  -2.11
iter:   4 23:31:55  -134.506719  -4.22  -3.19
iter:   5 23:33:11  -134.504219c -4.92  -3.29
iter:   6 23:34:31  -134.503809c -5.05  -3.42
iter:   7 23:35:53  -134.503266c -5.18  -3.51
iter:   8 23:37:12  -134.503319c -5.52  -3.72
iter:   9 23:38:32  -134.503527c -5.77  -3.84
iter:  10 23:39:50  -134.502886c -5.78  -3.93
iter:  11 23:41:08  -134.503229c -6.17  -3.90
iter:  12 23:42:27  -134.502986c -6.52  -4.04c
iter:  13 23:43:46  -134.502908c -6.73  -4.23c
iter:  14 23:45:05  -134.502801c -6.84  -4.29c
iter:  15 23:46:23  -134.502775c -6.99  -4.50c
iter:  16 23:47:42  -134.502684c -7.13  -4.60c
iter:  17 23:49:00  -134.502843c -7.51c -4.56c

Converged after 17 iterations.

Dipole moment: (-157.283001, 1.058069, 0.066614) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -237.501950
Potential:      +38.260896
External:        +0.000000
XC:             +69.334104
Entropy (-ST):   -2.508921
Local:           -3.341432
--------------------------
Free energy:   -135.757303
Extrapolated:  -134.502843

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48654    1.46793
  0   350     -0.46974    1.39978
  0   351     -0.44550    1.29331
  0   352     -0.42833    1.21304

  1   349     -0.42754    1.20924
  1   350     -0.41668    1.15680
  1   351     -0.38886    1.01900
  1   352     -0.36539    0.90195


Fermi level: -0.38506

No gap

Forces in eV/Ang:
  0 Pd   -0.00442    0.00285    0.00681
  1 Pd   -0.00574    0.00072    0.00134
  2 Pd    0.00872    0.00547    0.01326
  3 Au   -0.00141    0.00355    0.01496
  4 Pd   -0.00154   -0.01755    0.02928
  5 Au    0.00966   -0.00631   -0.00143
  6 Pd   -0.00908   -0.01630    0.00182
  7 Pd    0.00488   -0.00632   -0.01735
  8 Pd   -0.00038    0.00759    0.00866
  9 Au   -0.00230    0.00816    0.02436
 10 Pd   -0.00540   -0.00902   -0.01222
 11 Pd   -0.00064    0.00613   -0.01082
 12 Pd   -0.01729   -0.00440    0.00956
 13 Pd   -0.00604    0.01504    0.00186
 14 Pd    0.01886    0.00548   -0.02727
 15 Pd    0.00566   -0.00339   -0.00840
 16 Pd   -0.00693    0.00733    0.00979
 17 Pd   -0.02454   -0.02233   -0.02916
 18 Pd   -0.02902    0.00518   -0.00493
 19 Pd   -0.03205    0.01259    0.00050
 20 Au   -0.01009    0.00492   -0.02045
 21 Pd    0.01673    0.01411   -0.03915
 22 Pd   -0.00219    0.00932   -0.01651
 23 Pd    0.00652    0.00478    0.01140
 24 Au   -0.01097    0.00482    0.01766
 25 Pd   -0.01126    0.00861    0.00550
 26 Pd   -0.00312   -0.00357    0.00369
 27 Pd   -0.00387    0.00076    0.02907
 28 Pd    0.01774    0.00060    0.00397
 29 Pd    0.00664   -0.00816    0.03273
 30 Pd    0.02779   -0.01158   -0.01754
 31 Pd    0.01235    0.00256   -0.00218
 32 Au   -0.00817   -0.01263    0.02444
 33 Pd   -0.00266    0.00017    0.00588
 34 Pd    0.02010    0.00040   -0.00672
 35 Pd   -0.00612    0.00189    0.00058
 36 Au   -0.00189    0.00843   -0.00630
 37 Au    0.00395   -0.00762    0.00110
 38 Au    0.00723   -0.02455    0.00201
 39 Pd   -0.00088    0.00271   -0.00252
 40 Pd    0.01379    0.01381   -0.00555
 41 Pd    0.00340    0.01893    0.02175
 42 Pd    0.00134    0.01658   -0.01519
 43 Pd   -0.00267    0.01030   -0.00428
 44 Pd    0.00502   -0.01856    0.00296
 45 Au    0.00585   -0.01932    0.00129
 46 Pd    0.01415   -0.01076    0.02081

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    34.741    34.740   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    147.055   147.055   1.2% |
Hamiltonian:                                22.261     0.120   0.0% |
 Atomic:                                     2.865     1.684   0.0% |
  XC Correction:                             1.181     1.181   0.0% |
 Calculate atomic Hamiltonians:             12.927    12.927   0.1% |
 Communicate:                                0.024     0.024   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.072     0.072   0.0% |
 XC 3D grid:                                 6.252     6.252   0.1% |
LCAO initialization:                       130.398     0.512   0.0% |
 LCAO eigensolver:                           8.916     0.003   0.0% |
  Calculate projections:                     0.071     0.071   0.0% |
  DenseAtomicCorrection:                     0.052     0.052   0.0% |
  Distribute overlap matrix:                 0.010     0.010   0.0% |
  Orbital Layouts:                           0.587     0.587   0.0% |
  Potential matrix:                          8.157     8.157   0.1% |
  Sum over cells:                            0.038     0.038   0.0% |
 LCAO to grid:                             119.132   119.132   1.0% |
 Set positions (LCAO WFS):                   1.838     0.390   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.004     1.004   0.0% |
  ST tci:                                    0.351     0.351   0.0% |
  mktci:                                     0.090     0.090   0.0% |
PWDescriptor:                                0.647     0.647   0.0% |
Redistribute:                                0.045     0.045   0.0% |
SCF-cycle:                               11854.947   645.881   5.3% |-|
 Davidson:                                9777.706  1913.245  15.6% |-----|
  Apply H:                                 953.211   937.502   7.7% |--|
   HMM T:                                   15.710    15.710   0.1% |
  Subspace diag:                          1643.976     0.039   0.0% |
   calc_h_matrix:                         1188.787   265.837   2.2% ||
    Apply H:                               922.950   906.846   7.4% |--|
     HMM T:                                 16.105    16.105   0.1% |
   diagonalize:                             35.887    35.887   0.3% |
   rotate_psi:                             419.262   419.262   3.4% ||
  calc. matrices:                         3539.758  1655.049  13.5% |----|
   Apply H:                               1884.709  1853.355  15.1% |-----|
    HMM T:                                  31.354    31.354   0.3% |
  diagonalize:                             900.871   900.871   7.4% |--|
  rotate_psi:                              826.645   826.645   6.7% |--|
 Density:                                  894.242     0.009   0.0% |
  Atomic density matrices:                   2.279     2.279   0.0% |
  Mix:                                     352.090   352.090   2.9% ||
  Multipole moments:                         0.159     0.159   0.0% |
  Pseudo density:                          539.706   539.697   4.4% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              501.645     2.549   0.0% |
  Atomic:                                   68.322    42.129   0.3% |
   XC Correction:                           26.192    26.192   0.2% |
  Calculate atomic Hamiltonians:           285.591   285.591   2.3% ||
  Communicate:                               0.623     0.623   0.0% |
  Poisson:                                   1.243     1.243   0.0% |
  XC 3D grid:                              143.317   143.317   1.2% |
 Orthonormalize:                            35.473     0.003   0.0% |
  calc_s_matrix:                             5.789     5.789   0.0% |
  inverse-cholesky:                          0.600     0.600   0.0% |
  projections:                              19.875    19.875   0.2% |
  rotate_psi_s:                              9.206     9.206   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      56.895    56.895   0.5% |
-------------------------------------------------------------------
Total:                                             12246.991 100.0%

Memory usage: 1.33 GiB
Date: Wed Mar 22 23:49:23 2023
